2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one

C20H25N5O — CID 166255335

IUPAC2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one
SMILESCn1cc(CNCCn2ncc3ccccc3c2=O)c(C2CCCC2)n1
InChIInChI=1S/C20H25N5O/c1-24-14-17(19(23-24)15-6-2-3-7-15)12-21-10-11-25-20(26)18-9-5-4-8-16(18)13-22-25/h4-5,8-9,13-15,21H,2-3,6-7,10-12H2,1H3
InChIKeyIJESWIUCUZWJDT-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.58
Rot. Bonds6

About 2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one

2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one (PubChem CID 166255335) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one
PubChem CID166255335
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one
SMILESCn1cc(CNCCn2ncc3ccccc3c2=O)c(C2CCCC2)n1
InChIInChI=1S/C20H25N5O/c1-24-14-17(19(23-24)15-6-2-3-7-15)12-21-10-11-25-20(26)18-9-5-4-8-16(18)13-22-25/h4-5,8-9,13-15,21H,2-3,6-7,10-12H2,1H3
InChIKeyIJESWIUCUZWJDT-UHFFFAOYSA-N
XLogP2.58
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one (CID 166255335) is 2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one is Cn1cc(CNCCn2ncc3ccccc3c2=O)c(C2CCCC2)n1.
What is the InChIKey of 2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one?
The InChIKey is IJESWIUCUZWJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-24-14-17(19(23-24)15-6-2-3-7-15)12-21-10-11-25-20(26)18-9-5-4-8-16(18)13-22-25/h4-5,8-9,13-15,21H,2-3,6-7,10-12H2,1H3.
What are the key properties of 2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one?
2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one has a molecular weight of 351.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one is sourced from PubChem (CID 166255335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).